GENERAL INFO

Title: 000184770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 4 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1448.66995248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1267 1.1609 -0.3153 3.3501

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4826 -164.1905 -196.8534 -21.8075 8.1160 7.4668

JOB |

Energies

Energy Value Units
SCF Done: -1448.66995237 Eh
Zero-point correction 0.493458 Eh
Thermal correction to Energy 0.524095 Eh
Thermal correction to Enthalpy 0.525040 Eh
Thermal correction to Gibbs Free Energy 0.427105 Eh
Sum of electronic and zero-point Energies -1448.176494 Eh
Sum of electronic and thermal Energies -1448.145857 Eh
Sum of electronic and thermal Enthalpies -1448.144913 Eh
Sum of electronic and thermal Free Energies -1448.242848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1603 1.0864 0.2420 3.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0620 -166.0181 -196.4610 21.9563 7.1926 -8.8572

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